Fencholic acid
Basic information
- CAS
512-77-6- Standard SMILES
CC(C)[C@H]1CC[C@@](C)(C(=O)O)C1- InChIKey
IBDVYGIGYPWWBX-WCBMZHEXSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- Fencholic acid
- IUPAC
- trans-(1R,3S)-1-methyl-3-propan-2-ylcyclopentane-1-carboxylic acid
- English name
- Cyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, cis-
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Fencholic acid512-77-6RefChem:9215233-Isopropyl-1-methylcyclopentanecarboxylic acidNSC8973Cis-3-isopropyl-1-methylcyclopentanecarboxylic acid(1R,3S)-1-methyl-3-propan-2-ylcyclopentane-1-carboxylic acidNSC 8973Cyclopentanecarboxylic acid, 3-isopropyl-1-methyl-, cis-Cyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, cis-SCHEMBL3191376Cyclopentanecarboxylic acid, cis-
Show more names
(1S,3R)-3-Isopropyl-1-methyl-1-cyclopentanecarboxylic acidCyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, (1R,3S)-rel-
DTXSID60965469IBDVYGIGYPWWBX-WCBMZHEXSA-NNSC-8973(1R,3S)-3-Isopropyl-1-methylcyclopentanecarboxylic acid1-Methyl-3-(propan-2-yl)cyclopentane-1-carboxylic acid(1R,3S)-3-isopropyl-1-methyl-cyclopentanecarboxylic acid(1R,3S)-1-Methyl-3-(propan-2-yl)cyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, (1R,3S)-
Database identifiers
- CAS
512-77-6- PubChem CID
- 73556
- DTXSID
DTXSID60965469
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 18 · 18-19 °C
- Boiling point
- 162 · 162-165 °C(Press: 22 Torr)
- Density
- 0.97 g/cm³ · 0.9700 g/cm³
- pka
- 4.987 · 4.987±0.40(predicted)
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Related reactions
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Compound notes
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